N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-6-{[2-(pyrrolidin-1-yl)ethyl]amino}pyridine-3-carboxamide

• ChemBase编号: 769263
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: n1c(onc1CNC(=O)c1cnc(NCCN2CCCC2)cc1)C(C)C
• Canonical SMILES: O=C(c1ccc(nc1)NCCN1CCCC1)NCc1noc(n1)C(C)C
• InChI: InChI=1S/C18H26N6O2/c1-13(2)18-22-16(23-26-18)12-21-17(25)14-5-6-15(20-11-14)19-7-10-24-8-3-4-9-24/h5-6,11,13H,3-4,7-10,12H2,1-2H3,(H,19,20)(H,21,25)
• InChIKey: XOLZAGCOJUNGGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-6-{[2-(pyrrolidin-1-yl)ethyl]amino}pyridine-3-carboxamide
• IUPAC传统名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-{[2-(pyrrolidin-1-yl)ethyl]amino}pyridine-3-carboxamide
• 别名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-[(2-pyrrolidin-1-ylethyl)amino]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.217422
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3615013
• LogD (pH = 7.4): 0.3908184
• Log P: 1.7219158
• 摩尔折射率: 102.3251 cm^3
• 极化性: 37.27364 Å^3
• 极化表面积: 96.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.89
• LOG S: -3.43
• 极化表面积: 96.18 Å^2
• 可自由旋转的化学键: 8